GENERAL INFO

Title: 000130540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -854.170543845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8418 -7.6515 -1.9244 8.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4490 -106.0904 -101.6379 1.2008 7.2131 5.0307

JOB |

Energies

Energy Value Units
SCF Done: -854.170504398 Eh
Zero-point correction 0.255467 Eh
Thermal correction to Energy 0.271410 Eh
Thermal correction to Enthalpy 0.272354 Eh
Thermal correction to Gibbs Free Energy 0.211886 Eh
Sum of electronic and zero-point Energies -853.915037 Eh
Sum of electronic and thermal Energies -853.899095 Eh
Sum of electronic and thermal Enthalpies -853.898151 Eh
Sum of electronic and thermal Free Energies -853.958618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5323 -7.7425 2.1402 8.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4838 -105.8147 -102.2570 -4.4214 5.3642 -4.4750

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